Crystallography Open Database

Information card for entry 4334261

Preview

Coordinates	4334261.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Pr(CyMe4-BTBP)2(NO3)]2[Pr(NO3)6](NO3).6CH3CN
Formula	C140 H166 N47 O27 Pr3
Calculated formula	C140 H166 N47 O27 Pr3
Title of publication	Lanthanide Speciation in Potential SANEX and GANEX Actinide/Lanthanide Separations Using Tetra-N-Donor Extractants
Authors of publication	Daniel M. Whittaker; Tamara L. Griffiths; Madeleine Helliwell; Adam N. Swinburne; Louise S. Natrajan; Frank W. Lewis; Laurence M. Harwood; Stephen A. Parry; Clint A. Sharrad
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3429 - 3444
a	16.604 ± 0.002 Å
b	28.1161 ± 0.0019 Å
c	17.7385 ± 0.0014 Å
α	90°
β	106.609 ± 0.01°
γ	90°
Cell volume	7935.5 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.2209
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179445 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/42.	4334261.cif
100078	2014-02-04	cif/ Adding structures of 4334261 via cif-deposit CGI script.	4334261.cif